1-(4-butan-2-ylphenyl)-2-methyl-5-phenylpyrrole

C21H23N — CID 4763664

IUPAC1-(4-butan-2-ylphenyl)-2-methyl-5-phenylpyrrole
SMILESCCC(C)c1ccc(-n2c(C)ccc2-c2ccccc2)cc1
InChIInChI=1S/C21H23N/c1-4-16(2)18-11-13-20(14-12-18)22-17(3)10-15-21(22)19-8-6-5-7-9-19/h5-16H,4H2,1-3H3
InChIKeyDSANEMYXYNIPHN-UHFFFAOYSA-N
MW289.42 g/mol
LogP5.97
Rot. Bonds4

About 1-(4-butan-2-ylphenyl)-2-methyl-5-phenylpyrrole

1-(4-butan-2-ylphenyl)-2-methyl-5-phenylpyrrole (PubChem CID 4763664) has the molecular formula C21H23N and a molecular weight of 289.42 g/mol. Its IUPAC name is 1-(4-butan-2-ylphenyl)-2-methyl-5-phenylpyrrole.

Molecular Properties

Compound Name1-(4-butan-2-ylphenyl)-2-methyl-5-phenylpyrrole
PubChem CID4763664
Molecular FormulaC21H23N
Molecular Weight289.42 g/mol
Exact Mass289.18
IUPAC Name1-(4-butan-2-ylphenyl)-2-methyl-5-phenylpyrrole
SMILESCCC(C)c1ccc(-n2c(C)ccc2-c2ccccc2)cc1
InChIInChI=1S/C21H23N/c1-4-16(2)18-11-13-20(14-12-18)22-17(3)10-15-21(22)19-8-6-5-7-9-19/h5-16H,4H2,1-3H3
InChIKeyDSANEMYXYNIPHN-UHFFFAOYSA-N
XLogP5.97
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500289.42
LogP ≤ 55.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_B(29)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4-butan-2-ylphenyl)-2-methyl-5-phenylpyrrole?
The IUPAC name of 1-(4-butan-2-ylphenyl)-2-methyl-5-phenylpyrrole (CID 4763664) is 1-(4-butan-2-ylphenyl)-2-methyl-5-phenylpyrrole.
What is the SMILES notation for 1-(4-butan-2-ylphenyl)-2-methyl-5-phenylpyrrole?
The canonical SMILES for 1-(4-butan-2-ylphenyl)-2-methyl-5-phenylpyrrole is CCC(C)c1ccc(-n2c(C)ccc2-c2ccccc2)cc1.
What is the InChIKey of 1-(4-butan-2-ylphenyl)-2-methyl-5-phenylpyrrole?
The InChIKey is DSANEMYXYNIPHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N/c1-4-16(2)18-11-13-20(14-12-18)22-17(3)10-15-21(22)19-8-6-5-7-9-19/h5-16H,4H2,1-3H3.
What are the key properties of 1-(4-butan-2-ylphenyl)-2-methyl-5-phenylpyrrole?
1-(4-butan-2-ylphenyl)-2-methyl-5-phenylpyrrole has a molecular weight of 289.42 g/mol, XLogP of 5.97, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-butan-2-ylphenyl)-2-methyl-5-phenylpyrrole is sourced from PubChem (CID 4763664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).